MMsINC Database Search


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MMsINC code: MMs00919609

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C20H25N3O2/c1-4-5-10-23-14-22-18-12-16(6-8-19(18)23)21-13-15-11-17(24-2)7-9-20(15)25-3/h6-9,11-12,14,21H,4-5,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4241 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.40791	SlogP: 4.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0573844	Sterimol/B1: 2.36995	Sterimol/B2: 3.86985	Sterimol/B3: 5.6638
Sterimol/B4: 5.75002	Sterimol/L: 19.8114

Surface and Volume Properties
Accessible surface: 654.829	Positive charged surface: 497.766	Negative charged surface: 157.062	Volume: 350.25
Hydrophobic surface: 573.428	Hydrophilic surface: 81.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.